Spectroscopic and Theoretical Investigation of Pioglitazone with FT-IR, Raman, UV-Vis. and NMR
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Tarih
2022
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erzincan Üniversitesi
Erişim Hakkı
Özet
Geometric structures, bond lengths, bond angles, vibrational frequencies, dipole moments, proton and carbon-13 NMR isotropic chemical shifts, UV-Vis. Parameters, HOMO and LUMO energies of pioglitazone molecules were studied using Gaussian09 program with DFT/B3LYP method at the 6-311G++(2d,2p) basis set. The assignments of theoretical vibrational modes were obtained using VEDA 4 software in terms of potential energy distribution (PED). The spectroscopic characterizations of pioglitazone molecule were performed using FT-IR, Laser-Raman, and NMR chemical shift and UV-vis. experimental methods. Theoretically obtained geometric parameters, vibrational wavenumbers and NMR chemical shifts will also be compared with the experimental results.
Açıklama
Anahtar Kelimeler
Pioglitazone, FTIR, Laser-Raman, Proton and Carbon-13 NMR chemical shifts, DFT/B3LYP
